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Rb2CrGaSe4

Alexandria ALEX

Alex-ID: agm004769352 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2CrGaSe4
Alex-ID
agm004769352
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
534.77
ų
Cell a
6.3598
Å
Cell b
7.6486
Å
Cell c
12.4991
Å
α angle
83.93
°
β angle
75.26
°
γ angle
65.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CrGaSe4
Rb
4.00 · 25.0%
Cr
2.00 · 12.5%
Ga
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.8153
eV/atom
Corrected total energy
-70.1457
eV
Raw total energy
-70.1457
eV

Electronic Structure

Indirect band gap
0.0193
eV
Direct band gap
0.0193
eV
DOS at Fermi level
4.0882
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D4_378_spg70

Decomposition

Rb3Cr11Se18 Rb3GaSe3 RbGaSe2

Computed at

2022-07-13 14:27:47.673713

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004769352).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004769352
data_agm004769352
_cell_length_a     6.35981
_cell_length_b     7.64857
_cell_length_c     12.49913
_cell_angle_alpha  83.92839
_cell_angle_beta   75.26137
_cell_angle_gamma  65.43336
_cell_volume       534.76854
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.18041 0.00000 0.63919 1.00000
  Rb2 Rb 0.81959 0.00000 0.36081 1.00000
  Rb3 Rb 0.56959 0.50000 0.86081 1.00000
  Rb4 Rb 0.93041 0.50000 0.13919 1.00000
  Cr1 Cr 0.75000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.25000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.29066 0.81121 0.10634 1.00000
  Se2 Se 0.20822 0.18879 0.89366 1.00000
  Se3 Se 0.89812 0.81121 0.89366 1.00000
  Se4 Se 0.60300 0.18879 0.10634 1.00000
  Se5 Se 0.45934 0.68879 0.39366 1.00000
  Se6 Se 0.54178 0.31121 0.60634 1.00000
  Se7 Se 0.85188 0.68879 0.60634 1.00000
  Se8 Se 0.14700 0.31121 0.39366 1.00000
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